1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea

C29H34N4O3S — CID 87979214

About 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea (PubChem CID 87979214) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea.

Molecular Properties

• Compound Name: 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea
• PubChem CID: 87979214
• Molecular Formula: C29H34N4O3S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.24
• IUPAC Name: 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea
• SMILES: COc1ccc([C@@]23CC[C@@H](NC(=S)Nc4ccc(Oc5ccccc5)nc4)C[C@@H]2N(C)CC3)cc1OC
• InChI: InChI=1S/C29H34N4O3S/c1-33-16-15-29(20-9-11-24(34-2)25(17-20)35-3)14-13-21(18-26(29)33)31-28(37)32-22-10-12-27(30-19-22)36-23-7-5-4-6-8-23/h4-12,17,19,21,26H,13-16,18H2,1-3H3,(H2,31,32,37)/t21-,26+,29+/m1/s1
• InChIKey: WVJOQPOGQLLJQJ-LVWCUCSXSA-N
• XLogP: 5.37
• TPSA: 67.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea?

The IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea (CID 87979214) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea.

What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea?

The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea is COc1ccc([C@@]23CC[C@@H](NC(=S)Nc4ccc(Oc5ccccc5)nc4)C[C@@H]2N(C)CC3)cc1OC.

What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea?

The InChIKey is WVJOQPOGQLLJQJ-LVWCUCSXSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-33-16-15-29(20-9-11-24(34-2)25(17-20)35-3)14-13-21(18-26(29)33)31-28(37)32-22-10-12-27(30-19-22)36-23-7-5-4-6-8-23/h4-12,17,19,21,26H,13-16,18H2,1-3H3,(H2,31,32,37)/t21-,26+,29+/m1/s1.

What are the key properties of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea?

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea has a molecular weight of 518.68 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea is sourced from PubChem (CID 87979214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).